# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:58:08 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 21O  21O  '{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid'  ligand  40  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_21O
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 21O  O43   O  O      0  -0.622  -3.8868  -2.7312  -1.5012
 21O  C41   C  C      0   0.435  -3.7736  -1.9226  -0.5564
 21O  O42   O  OC    -1  -0.605  -4.6905  -1.5558   0.2063
 21O  CAW   C  CH1    0  -0.517  -2.3521  -1.4233  -0.2580
 21O  CAR   C  C      0   0.432  -1.4613  -1.2109  -1.4973
 21O  OAE   O  OC    -1  -0.607  -0.2636  -1.5558  -1.3662
 21O  OAB   O  O      0  -0.588  -1.9446  -0.6775  -2.5161
 21O  CAX   C  CH1    0  -0.292  -2.2810  -0.2443   0.7357
 21O  CAV   C  CR6    0   0.197  -3.2479   0.9013   0.5263
 21O  CAJ   C  CR16   0  -0.330  -3.7293   1.5781   1.6456
 21O  CAH   C  CR16   0  -0.247  -4.5530   2.6893   1.5232
 21O  CAG   C  CR16   0  -0.283  -4.9119   3.1520   0.2640
 21O  CAI   C  CR16   0  -0.247  -4.4358   2.4883  -0.8598
 21O  CAK   C  CR16   0  -0.345  -3.6096   1.3789  -0.7314
 21O  CAP   C  CH2    0  -0.594  -0.8689   0.3602   0.7935
 21O  CAS   C  C      0   0.419   0.2200  -0.6121   1.1652
 21O  OAC   O  O      0  -0.413   0.0082  -1.5523   1.9026
 21O  CAU   C  CR6    0   0.037   1.6226  -0.3340   0.7174
 21O  CAO   C  CR16   0  -0.262   2.6020  -1.2949   0.9531
 21O  CAM   C  CR16   0  -0.271   3.9188  -1.0735   0.5875
 21O  CAT   C  CR6    0  -0.200   4.2759   0.1301  -0.0074
 21O  C36   C  CT     0   1.053   5.6847   0.3917  -0.4403
 21O  F39   F  F      0  -0.314   5.8071   0.3287  -1.7750
 21O  F38   F  F      0  -0.311   6.0990   1.6129  -0.0773
 21O  F37   F  F      0  -0.302   6.5531  -0.4854   0.0705
 21O  CAL   C  CR16   0  -0.250   3.3103   1.1026  -0.2399
 21O  CAN   C  CR16   0  -0.295   1.9931   0.8663   0.1161
 21O  HAW   H  HCH1   0   0.234  -1.8902  -2.2575   0.2818
 21O  HAX   H  HCH1   0   0.232  -2.5040  -0.6488   1.7261
 21O  HAP1  H  HCH2   0   0.260  -0.6417   0.8580  -0.1492
 21O  HAP2  H  HCH2   0   0.284  -0.8429   1.1513   1.5543
 21O  HAJ   H  HCR6   0   0.236  -3.4568   1.2255   2.6350
 21O  HAK   H  HCR6   0   0.266  -3.2508   0.8674  -1.6154
 21O  HAH   H  HCR6   0   0.243  -4.9137   3.1929   2.4117
 21O  HAG   H  HCR6   0   0.243  -5.5542   4.0172   0.1601
 21O  HAI   H  HCR6   0   0.241  -4.7072   2.8389  -1.8482
 21O  HAO   H  HCR6   0   0.266   2.3340  -2.2308   1.4235
 21O  HAN   H  HCR6   0   0.266   1.2633   1.6405  -0.0738
 21O  HAM   H  HCR6   0   0.273   4.6539  -1.8435   0.7765
 21O  HAL   H  HCR6   0   0.278   3.5711   2.0474  -0.6988

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 21O  O43  C41   deloc     1.249  0.020  1.249
 21O  C41  O42   deloc     1.248  0.020  1.248
 21O  C41  CAW   single    1.536  0.020  1.536
 21O  CAW  CAR   single    1.541  0.020  1.541
 21O  CAW  CAX   single    1.544  0.020  1.544
 21O  CAR  OAE   deloc     1.253  0.020  1.253
 21O  CAR  OAB   deloc     1.247  0.020  1.247
 21O  CAX  CAV   single    1.514  0.020  1.514
 21O  CAX  CAP   single    1.537  0.020  1.537
 21O  CAV  CAJ   aromatic  1.394  0.020  1.394
 21O  CAV  CAK   aromatic  1.393  0.020  1.393
 21O  CAJ  CAH   aromatic  1.389  0.020  1.389
 21O  CAH  CAG   aromatic  1.389  0.020  1.389
 21O  CAG  CAI   aromatic  1.389  0.020  1.389
 21O  CAI  CAK   aromatic  1.389  0.020  1.389
 21O  CAP  CAS   single    1.506  0.020  1.506
 21O  CAS  OAC   double    1.214  0.020  1.214
 21O  CAS  CAU   single    1.498  0.020  1.498
 21O  CAU  CAO   aromatic  1.392  0.020  1.392
 21O  CAU  CAN   aromatic  1.393  0.020  1.393
 21O  CAO  CAM   aromatic  1.384  0.020  1.384
 21O  CAM  CAT   aromatic  1.389  0.020  1.389
 21O  CAT  C36   single    1.497  0.020  1.497
 21O  CAT  CAL   aromatic  1.390  0.020  1.390
 21O  C36  F39   single    1.342  0.020  1.342
 21O  C36  F38   single    1.340  0.020  1.340
 21O  C36  F37   single    1.336  0.020  1.336
 21O  CAL  CAN   aromatic  1.385  0.020  1.385
 21O  CAW  HAW   single    0.970  0.020  1.090
 21O  CAX  HAX   single    0.970  0.020  1.090
 21O  CAP  HAP1  single    0.970  0.020  1.090
 21O  CAP  HAP2  single    0.970  0.020  1.090
 21O  CAJ  HAJ   single    0.930  0.020  1.080
 21O  CAK  HAK   single    0.930  0.020  1.080
 21O  CAH  HAH   single    0.930  0.020  1.080
 21O  CAG  HAG   single    0.930  0.020  1.080
 21O  CAI  HAI   single    0.930  0.020  1.080
 21O  CAO  HAO   single    0.930  0.020  1.080
 21O  CAN  HAN   single    0.930  0.020  1.080
 21O  CAM  HAM   single    0.930  0.020  1.080
 21O  CAL  HAL   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 21O  CAW   C41  O42   117.76  3.000
 21O  CAW   C41  O43   116.19  3.000
 21O  O42   C41  O43   125.89  3.000
 21O  HAW   CAW  CAX   104.18  3.000
 21O  HAW   CAW  CAR   104.92  3.000
 21O  CAX   CAW  CAR   112.70  3.000
 21O  HAW   CAW  C41   103.79  3.000
 21O  CAX   CAW  C41   114.58  3.000
 21O  CAR   CAW  C41   115.06  3.000
 21O  OAB   CAR  OAE   124.98  3.000
 21O  OAB   CAR  CAW   119.46  3.000
 21O  OAE   CAR  CAW   115.49  3.000
 21O  HAX   CAX  CAP   107.39  3.000
 21O  HAX   CAX  CAV   105.98  3.000
 21O  CAP   CAX  CAV   107.12  3.000
 21O  HAX   CAX  CAW   106.93  3.000
 21O  CAP   CAX  CAW   111.52  3.000
 21O  CAV   CAX  CAW   117.36  3.000
 21O  CAK   CAV  CAJ   117.96  3.000
 21O  CAK   CAV  CAX   123.38  3.000
 21O  CAJ   CAV  CAX   118.49  3.000
 21O  HAJ   CAJ  CAH   119.30  3.000
 21O  HAJ   CAJ  CAV   119.19  3.000
 21O  CAH   CAJ  CAV   121.51  3.000
 21O  HAH   CAH  CAG   120.19  3.000
 21O  HAH   CAH  CAJ   119.82  3.000
 21O  CAG   CAH  CAJ   119.99  3.000
 21O  HAG   CAG  CAI   120.50  3.000
 21O  HAG   CAG  CAH   120.44  3.000
 21O  CAI   CAG  CAH   119.06  3.000
 21O  HAI   CAI  CAK   119.46  3.000
 21O  HAI   CAI  CAG   119.84  3.000
 21O  CAK   CAI  CAG   120.70  3.000
 21O  HAK   CAK  CAI   119.93  3.000
 21O  HAK   CAK  CAV   119.29  3.000
 21O  CAI   CAK  CAV   120.78  3.000
 21O  HAP2  CAP  HAP1  105.39  3.000
 21O  HAP2  CAP  CAS   106.07  3.000
 21O  HAP1  CAP  CAS   110.95  3.000
 21O  HAP2  CAP  CAX   109.34  3.000
 21O  HAP1  CAP  CAX   109.79  3.000
 21O  CAS   CAP  CAX   114.80  3.000
 21O  CAU   CAS  OAC   119.26  3.000
 21O  CAU   CAS  CAP   118.89  3.000
 21O  OAC   CAS  CAP   121.59  3.000
 21O  CAN   CAU  CAO   118.74  3.000
 21O  CAN   CAU  CAS   122.55  3.000
 21O  CAO   CAU  CAS   118.68  3.000
 21O  HAO   CAO  CAM   119.28  3.000
 21O  HAO   CAO  CAU   119.78  3.000
 21O  CAM   CAO  CAU   120.94  3.000
 21O  HAM   CAM  CAT   121.14  3.000
 21O  HAM   CAM  CAO   119.12  3.000
 21O  CAT   CAM  CAO   119.74  3.000
 21O  CAL   CAT  C36   118.89  3.000
 21O  CAL   CAT  CAM   119.94  3.000
 21O  C36   CAT  CAM   121.14  3.000
 21O  F37   C36  F38   107.09  3.000
 21O  F37   C36  F39   106.87  3.000
 21O  F38   C36  F39   106.51  3.000
 21O  F37   C36  CAT   112.74  3.000
 21O  F38   C36  CAT   111.84  3.000
 21O  F39   C36  CAT   111.43  3.000
 21O  HAL   CAL  CAN   119.16  3.000
 21O  HAL   CAL  CAT   120.95  3.000
 21O  CAN   CAL  CAT   119.89  3.000
 21O  HAN   CAN  CAL   118.35  3.000
 21O  HAN   CAN  CAU   120.90  3.000
 21O  CAL   CAN  CAU   120.74  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 21O  CONST_01  CAG  CAH  CAJ  CAV     0.00   0.0  0
 21O  CONST_02  CAG  CAI  CAK  CAV     0.00   0.0  0
 21O  CONST_03  CAI  CAK  CAV  CAJ     0.00   0.0  0
 21O  CONST_04  CAI  CAG  CAH  CAJ     0.00   0.0  0
 21O  CONST_05  CAK  CAV  CAJ  CAH     0.00   0.0  0
 21O  CONST_06  CAK  CAI  CAG  CAH     0.00   0.0  0
 21O  CONST_07  CAT  CAM  CAO  CAU     0.00   0.0  0
 21O  CONST_08  CAT  CAL  CAN  CAU     0.00   0.0  0
 21O  CONST_09  CAL  CAN  CAU  CAO     0.00   0.0  0
 21O  CONST_10  CAL  CAT  CAM  CAO     0.00   0.0  0
 21O  CONST_11  CAN  CAU  CAO  CAM     0.00   0.0  0
 21O  CONST_12  CAN  CAL  CAT  CAM     0.00   0.0  0
 21O  CONST_13  CAH  CAJ  CAV  CAX   180.00   0.0  0
 21O  CONST_14  CAI  CAK  CAV  CAX   180.00   0.0  0
 21O  CONST_15  CAM  CAO  CAU  CAS   180.00   0.0  0
 21O  CONST_16  CAL  CAN  CAU  CAS   180.00   0.0  0
 21O  CONST_17  C36  CAT  CAM  CAO   180.00   0.0  0
 21O  CONST_18  CAN  CAL  CAT  C36   180.00   0.0  0
 21O  CONST_19  HAH  CAH  CAJ  CAV   180.00   0.0  0
 21O  CONST_20  HAI  CAI  CAK  CAV   180.00   0.0  0
 21O  CONST_21  HAK  CAK  CAV  CAJ   180.00   0.0  0
 21O  CONST_22  HAG  CAG  CAH  CAJ   180.00   0.0  0
 21O  CONST_23  HAJ  CAJ  CAH  CAG   180.00   0.0  0
 21O  CONST_24  HAM  CAM  CAO  CAU   180.00   0.0  0
 21O  CONST_25  HAL  CAL  CAN  CAU   180.00   0.0  0
 21O  CONST_26  HAN  CAN  CAU  CAO   180.00   0.0  0
 21O  CONST_27  HAO  CAO  CAM  CAT   180.00   0.0  0
 21O  Var_01    CAO  CAU  CAS  CAP  -174.01  30.0  2
 21O  Var_02    F39  C36  CAT  CAM   106.01  30.0  2
 21O  Var_03    CAU  CAS  CAP  CAX   154.78  30.0  3
 21O  Var_04    CAR  CAW  C41  O43    36.46  30.0  3
 21O  Var_05    OAE  CAR  CAW  C41  -140.74  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 21O  chir_01  CAX  CAW  CAV  CAP  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 21O  plan-1  CAX  0.020
 21O  plan-1  CAV  0.020
 21O  plan-1  CAJ  0.020
 21O  plan-1  CAH  0.020
 21O  plan-1  CAG  0.020
 21O  plan-1  CAI  0.020
 21O  plan-1  CAK  0.020
 21O  plan-1  HAJ  0.020
 21O  plan-1  HAK  0.020
 21O  plan-1  HAH  0.020
 21O  plan-1  HAG  0.020
 21O  plan-1  HAI  0.020
 21O  plan-2  CAS  0.020
 21O  plan-2  CAU  0.020
 21O  plan-2  CAO  0.020
 21O  plan-2  CAM  0.020
 21O  plan-2  CAT  0.020
 21O  plan-2  C36  0.020
 21O  plan-2  CAL  0.020
 21O  plan-2  CAN  0.020
 21O  plan-2  HAO  0.020
 21O  plan-2  HAN  0.020
 21O  plan-2  HAM  0.020
 21O  plan-2  HAL  0.020
 21O  plan-3  CAP  0.020
 21O  plan-3  CAS  0.020
 21O  plan-3  OAC  0.020
 21O  plan-3  CAU  0.020
 21O  plan-4  O43  0.020
 21O  plan-4  C41  0.020
 21O  plan-4  O42  0.020
 21O  plan-4  CAW  0.020
 21O  plan-5  CAW  0.020
 21O  plan-5  CAR  0.020
 21O  plan-5  OAE  0.020
 21O  plan-5  OAB  0.020

